2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine

C15H12F2N2 — CID 23297042

IUPAC2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine
SMILESCCCC#Cc1cnc(-c2ccc(F)c(F)c2)nc1
InChIInChI=1S/C15H12F2N2/c1-2-3-4-5-11-9-18-15(19-10-11)12-6-7-13(16)14(17)8-12/h6-10H,2-3H2,1H3
InChIKeyIUUQFSLPIFBTKF-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.57
Rot. Bonds2

About 2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine

2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine (PubChem CID 23297042) has the molecular formula C15H12F2N2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine
PubChem CID23297042
Molecular FormulaC15H12F2N2
Molecular Weight258.27 g/mol
Exact Mass258.10
IUPAC Name2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine
SMILESCCCC#Cc1cnc(-c2ccc(F)c(F)c2)nc1
InChIInChI=1S/C15H12F2N2/c1-2-3-4-5-11-9-18-15(19-10-11)12-6-7-13(16)14(17)8-12/h6-10H,2-3H2,1H3
InChIKeyIUUQFSLPIFBTKF-UHFFFAOYSA-N
XLogP3.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine?
The IUPAC name of 2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine (CID 23297042) is 2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine is CCCC#Cc1cnc(-c2ccc(F)c(F)c2)nc1.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine?
The InChIKey is IUUQFSLPIFBTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2/c1-2-3-4-5-11-9-18-15(19-10-11)12-6-7-13(16)14(17)8-12/h6-10H,2-3H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine?
2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine has a molecular weight of 258.27 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine is sourced from PubChem (CID 23297042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).